data_shenvi116
_audit_creation_date              2017-07-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.06.29 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C37 H36 N2 O12'
_chemical_formula_sum             'C37 H36 N2 O12'
_chemical_formula_weight          700.68
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    9.2215(3)
_cell_length_b                    13.7265(4)
_cell_length_c                    14.3032(4)
_cell_angle_alpha                 74.2520(10)
_cell_angle_beta                  84.5290(10)
_cell_angle_gamma                 82.7490(10)
_cell_volume                      1725.05(9)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     7797
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       27.12
_cell_measurement_theta_min       2.23
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.102
_exptl_absorpt_correction_T_max   0.4912
_exptl_absorpt_correction_T_min   0.4574
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0294 after correction. The Ratio of minimum to maximum transmission is 0.9312. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'light yellow'
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.349
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              736
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.1
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0272
_diffrn_reflns_av_unetI/netI      0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_number             20547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          26.372
_diffrn_reflns_theta_min          1.482
_diffrn_ambient_temperature       100.0
_diffrn_detector                  'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean  7.9
_diffrn_detector_type             'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device        'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type   'Bruker X8 APEX II'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           X-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_xray_symbol     K-L~3~
_diffrn_source                    'sealed tube'
_diffrn_source_type               fine-focus
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5317
_reflns_number_total              7066
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max          0.672
_refine_diff_density_min          -0.217
_refine_diff_density_rms          0.045
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      495
_refine_ls_number_reflns          7066
_refine_ls_number_restraints      36
_refine_ls_R_factor_all           0.0629
_refine_ls_R_factor_gt            0.0409
_refine_ls_restrained_S_all       1.015
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+0.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0878
_refine_ls_wR_factor_ref          0.0982
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17A) = Uanis(C21)
Uanis(C16A) = Uanis(C16)
3. Rigid body (RIGU) restrains
 C16A, C21A, C20A, C19A, C18A, C17A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C15(H15A,H15B), C15(H15C,H15D), C29(H29A,H29B), C31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C26(H26),
 C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A)
5.d Fitted hexagon refined as free rotating group:
 C16A(C17A,C18A,C19A,C20A,C21A)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
5.f :
 C1(H1)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.70534(13) 0.42724(9) 0.56088(9) 0.0259(3) Uani 1 1 d . . . . .
 O2 O 0.81035(13) 0.55284(10) 0.57995(10) 0.0303(3) Uani 1 1 d . . . . .
 O3 O 0.47927(15) 0.86805(10) 0.57016(10) 0.0370(3) Uani 1 1 d . . . . .
 O4 O 0.29576(15) 0.84251(9) 0.67682(10) 0.0355(3) Uani 1 1 d . . . . .
 O5 O 0.06845(13) 0.52643(9) 0.73826(9) 0.0266(3) Uani 1 1 d . . . . .
 O6 O 0.20281(12) 0.39556(8) 0.69217(8) 0.0165(2) Uani 1 1 d . . . . .
 O7 O 0.23468(12) 0.32556(9) 0.89118(8) 0.0203(3) Uani 1 1 d . . . . .
 O8 O 0.37186(13) 0.17692(9) 0.89384(8) 0.0225(3) Uani 1 1 d . . . . .
 O9 O 0.26096(11) 0.24610(8) 0.58095(7) 0.0172(2) Uani 1 1 d . . . . .
 O10 O 0.44199(12) 0.25062(9) 0.68130(8) 0.0207(3) Uani 1 1 d . . . . .
 O11 O 0.29699(13) -0.04297(9) 0.93552(8) 0.0278(3) Uani 1 1 d . . . . .
 O12 O 0.46528(12) 0.00571(9) 0.81253(8) 0.0200(3) Uani 1 1 d . . . . .
 N1 N 0.70228(15) 0.50955(11) 0.57992(10) 0.0204(3) Uani 1 1 d . . . . .
 N2 N 0.39415(16) 0.81321(11) 0.62389(11) 0.0239(3) Uani 1 1 d . . . . .
 C1 C -0.06232(19) 0.14696(13) 0.91431(12) 0.0228(4) Uani 1 1 d . . . . .
 H1 H -0.1417 0.1188 0.9558 0.027 Uiso 1 1 calc R . . . .
 C2 C 0.03658(18) 0.18209(12) 0.86258(11) 0.0169(3) Uani 1 1 d . . . . .
 C3 C 0.15902(17) 0.22692(12) 0.79725(11) 0.0155(3) Uani 1 1 d . . . . .
 C4 C 0.27166(18) 0.23887(12) 0.86462(11) 0.0168(3) Uani 1 1 d . . . . .
 C5 C 0.08972(17) 0.32905(12) 0.73276(11) 0.0160(3) Uani 1 1 d . . . . .
 H5 H 0.0117 0.3622 0.7709 0.019 Uiso 1 1 calc R . . . .
 C6 C 0.02510(17) 0.29839(12) 0.65269(12) 0.0172(3) Uani 1 1 d . . . . .
 H6A H 0.0201 0.3556 0.5931 0.021 Uiso 1 1 calc R . . . .
 H6B H -0.0751 0.2789 0.6736 0.021 Uiso 1 1 calc R . . . .
 C7 C 0.12589(17) 0.20803(12) 0.63322(11) 0.0154(3) Uani 1 1 d . . . . .
 C8 C 0.21445(17) 0.15771(12) 0.72729(11) 0.0144(3) Uani 1 1 d . . . . .
 C9 C 0.35039(17) 0.18925(12) 0.65812(11) 0.0165(3) Uani 1 1 d . . . . .
 H9 H 0.4077 0.1289 0.6411 0.020 Uiso 1 1 calc R . . . .
 C10 C 0.59250(19) 0.21313(15) 0.68132(16) 0.0336(5) Uani 1 1 d . . . . .
 H10A H 0.6293 0.2115 0.6151 0.050 Uiso 1 1 calc GR . . . .
 H10B H 0.6045 0.1442 0.7247 0.050 Uiso 1 1 calc GR . . . .
 H10C H 0.6477 0.2578 0.7041 0.050 Uiso 1 1 calc GR . . . .
 C11 C 0.05561(18) 0.14635(13) 0.57692(12) 0.0190(4) Uani 1 1 d . . . . .
 C12 C -0.02515(19) 0.22177(14) 0.49301(12) 0.0245(4) Uani 1 1 d . . . . .
 H12A H -0.1095 0.2589 0.5197 0.037 Uiso 1 1 calc GR . . . .
 H12B H -0.0589 0.1844 0.4512 0.037 Uiso 1 1 calc GR . . . .
 H12C H 0.0416 0.2701 0.4547 0.037 Uiso 1 1 calc GR . . . .
 C13 C -0.05541(18) 0.08034(13) 0.64440(12) 0.0226(4) Uani 1 1 d . . . . .
 H13A H -0.0038 0.0164 0.6807 0.034 Uiso 1 1 calc GR . . . .
 H13B H -0.1273 0.0655 0.6053 0.034 Uiso 1 1 calc GR . . . .
 H13C H -0.1058 0.1171 0.6902 0.034 Uiso 1 1 calc GR . . . .
 C14 C 0.17093(19) 0.07961(13) 0.53071(12) 0.0232(4) Uani 1 1 d . . . . .
 H14A H 0.2333 0.1231 0.4817 0.035 Uiso 1 1 calc GR . . . .
 H14B H 0.1218 0.0384 0.4997 0.035 Uiso 1 1 calc GR . . . .
 H14C H 0.2313 0.0347 0.5812 0.035 Uiso 1 1 calc GR . . . .
 C15 C 0.3218(2) 0.34347(14) 0.96412(12) 0.0249(4) Uani 1 1 d . . . . .
 H15A H 0.3561 0.2773 1.0084 0.030 Uiso 0.8884(18) 1 calc R . P A 1
 H15B H 0.2590 0.3836 1.0035 0.030 Uiso 0.8884(18) 1 calc R . P A 1
 H15C H 0.4239 0.3124 0.9578 0.030 Uiso 0.1116(18) 1 calc R . P A 2
 H15D H 0.2798 0.3132 1.0305 0.030 Uiso 0.1116(18) 1 calc R . P A 2
 C16 C 0.4499(2) 0.39843(15) 0.91977(13) 0.0205(4) Uani 0.8884(18) 1 d . . P A
 1
 C17 C 0.5855(2) 0.34571(17) 0.90857(16) 0.0324(5) Uani 0.8884(18) 1 d . . P A
 1
 H17 H 0.5960 0.2734 0.9280 0.039 Uiso 0.8884(18) 1 calc R . P A 1
 C18 C 0.7064(3) 0.39731(19) 0.86929(19) 0.0415(6) Uani 0.8884(18) 1 d . . P A
 1
 H18 H 0.7991 0.3601 0.8623 0.050 Uiso 0.8884(18) 1 calc R . P A 1
 C19 C 0.6930(2) 0.50201(18) 0.84039(16) 0.0343(5) Uani 0.8884(18) 1 d . . P A
 1
 H19 H 0.7758 0.5371 0.8128 0.041 Uiso 0.8884(18) 1 calc R . P A 1
 C20 C 0.5580(2) 0.55579(16) 0.85183(13) 0.0268(5) Uani 0.8884(18) 1 d . . P A
 1
 H20 H 0.5483 0.6281 0.8328 0.032 Uiso 0.8884(18) 1 calc R . P A 1
 C21 C 0.4369(3) 0.50432(17) 0.89110(16) 0.0232(4) Uani 0.8884(18) 1 d . . P A
 1
 H21 H 0.3445 0.5416 0.8985 0.028 Uiso 0.8884(18) 1 calc R . P A 1
 C22 C 0.17903(18) 0.48990(12) 0.70332(11) 0.0167(3) Uani 1 1 d . . . . .
 C23 C 0.30957(17) 0.54664(12) 0.66604(11) 0.0156(3) Uani 1 1 d . . . . .
 C24 C 0.44287(17) 0.49962(12) 0.63750(11) 0.0163(3) Uani 1 1 d . . . . .
 H24 H 0.4543 0.4293 0.6398 0.020 Uiso 1 1 calc R . . . .
 C25 C 0.55807(17) 0.55852(12) 0.60574(11) 0.0168(3) Uani 1 1 d . . . . .
 C26 C 0.54627(18) 0.66150(12) 0.59817(11) 0.0183(3) Uani 1 1 d . . . . .
 H26 H 0.6261 0.7008 0.5742 0.022 Uiso 1 1 calc R . . . .
 C27 C 0.41203(18) 0.70430(12) 0.62736(11) 0.0175(3) Uani 1 1 d . . . . .
 C28 C 0.29407(18) 0.64956(12) 0.66225(11) 0.0172(3) Uani 1 1 d . . . . .
 H28 H 0.2041 0.6815 0.6833 0.021 Uiso 1 1 calc R . . . .
 C29 C 0.21691(17) 0.04302(12) 0.77610(11) 0.0165(3) Uani 1 1 d . . . . .
 H29A H 0.1183 0.0295 0.8072 0.020 Uiso 1 1 calc R . . . .
 H29B H 0.2360 0.0063 0.7247 0.020 Uiso 1 1 calc R . . . .
 C30 C 0.32731(18) -0.00108(12) 0.85150(12) 0.0180(3) Uani 1 1 d . . . . .
 C31 C 0.58194(18) -0.02604(14) 0.87907(12) 0.0237(4) Uani 1 1 d . . . . .
 H31A H 0.5414 -0.0611 0.9444 0.028 Uiso 1 1 calc R . . . .
 H31B H 0.6248 0.0346 0.8847 0.028 Uiso 1 1 calc R . . . .
 C32 C 0.69904(18) -0.09622(13) 0.84391(11) 0.0193(4) Uani 1 1 d . . . . .
 C33 C 0.6761(2) -0.14695(14) 0.77586(12) 0.0262(4) Uani 1 1 d . . . . .
 H33 H 0.5862 -0.1330 0.7450 0.031 Uiso 1 1 calc R . . . .
 C34 C 0.7842(2) -0.21799(15) 0.75274(14) 0.0328(5) Uani 1 1 d . . . . .
 H34 H 0.7675 -0.2527 0.7063 0.039 Uiso 1 1 calc R . . . .
 C35 C 0.9152(2) -0.23884(16) 0.79628(14) 0.0340(5) Uani 1 1 d . . . . .
 H35 H 0.9879 -0.2888 0.7811 0.041 Uiso 1 1 calc R . . . .
 C36 C 0.9404(2) -0.18649(15) 0.86240(13) 0.0306(4) Uani 1 1 d . . . . .
 H36 H 1.0315 -0.1995 0.8918 0.037 Uiso 1 1 calc R . . . .
 C37 C 0.83301(18) -0.11519(13) 0.88578(12) 0.0236(4) Uani 1 1 d . . . . .
 H37 H 0.8511 -0.0791 0.9308 0.028 Uiso 1 1 calc R . . . .
 C16A C 0.3178(13) 0.4584(6) 0.9456(9) 0.0205(4) Uani 0.1116(18) 1 d . U P A 2
 C17A C 0.4218(11) 0.5214(9) 0.8948(9) 0.0232(4) Uani 0.1116(18) 1 d G U P A 2
 H17A H 0.5047 0.4944 0.8617 0.028 Uiso 0.1116(18) 1 calc R . P A 2
 C18A C 0.4045(12) 0.6241(8) 0.8926(9) 0.032(3) Uani 0.1116(18) 1 d G U P A 2
 H18A H 0.4755 0.6672 0.8579 0.038 Uiso 0.1116(18) 1 calc R . P A 2
 C19A C 0.2832(13) 0.6637(6) 0.9412(9) 0.039(4) Uani 0.1116(18) 1 d G U P A 2
 H19A H 0.2713 0.7339 0.9396 0.047 Uiso 0.1116(18) 1 calc R . P A 2
 C20A C 0.1792(12) 0.6006(8) 0.9919(10) 0.051(5) Uani 0.1116(18) 1 d G U P A 2
 H20A H 0.0963 0.6277 1.0251 0.062 Uiso 0.1116(18) 1 calc R . P A 2
 C21A C 0.1965(12) 0.4979(8) 0.9942(9) 0.040(4) Uani 0.1116(18) 1 d G U P A 2
 H21A H 0.1254 0.4548 1.0289 0.048 Uiso 0.1116(18) 1 calc R . P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O1 N1 1.2284(18) . ?
 O2 N1 1.2231(18) . ?
 O3 N2 1.2221(18) . ?
 O4 N2 1.2248(18) . ?
 O5 C22 1.2045(19) . ?
 O6 C5 1.4475(18) . ?
 O6 C22 1.3357(18) . ?
 O7 C4 1.3397(19) . ?
 O7 C15 1.4637(19) . ?
 O8 C4 1.1975(19) . ?
 O9 C7 1.4690(18) . ?
 O9 C9 1.4322(18) . ?
 O10 C9 1.3847(19) . ?
 O10 C10 1.418(2) . ?
 O11 C30 1.2060(19) . ?
 O12 C30 1.3433(19) . ?
 O12 C31 1.4509(19) . ?
 N1 C25 1.474(2) . ?
 N2 C27 1.471(2) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.183(2) . ?
 C2 C3 1.479(2) . ?
 C3 C4 1.534(2) . ?
 C3 C5 1.552(2) . ?
 C3 C8 1.569(2) . ?
 C5 H5 1.0000 . ?
 C5 C6 1.516(2) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.525(2) . ?
 C7 C8 1.586(2) . ?
 C7 C11 1.547(2) . ?
 C8 C9 1.551(2) . ?
 C8 C29 1.537(2) . ?
 C9 H9 1.0000 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 C12 1.539(2) . ?
 C11 C13 1.540(2) . ?
 C11 C14 1.535(2) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 H15C 0.9900 . ?
 C15 H15D 0.9900 . ?
 C15 C16 1.480(3) . ?
 C15 C16A 1.523(8) . ?
 C16 C17 1.382(3) . ?
 C16 C21 1.392(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.387(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.376(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.384(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.388(3) . ?
 C21 H21 0.9500 . ?
 C22 C23 1.493(2) . ?
 C23 C24 1.393(2) . ?
 C23 C28 1.389(2) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.384(2) . ?
 C25 C26 1.379(2) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.380(2) . ?
 C27 C28 1.377(2) . ?
 C28 H28 0.9500 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C30 1.505(2) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C32 1.498(2) . ?
 C32 C33 1.386(2) . ?
 C32 C37 1.389(2) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.386(3) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.374(3) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.385(3) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.386(3) . ?
 C37 H37 0.9500 . ?
 C16A C17A 1.3900 . ?
 C16A C21A 1.3900 . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.3900 . ?
 C18A H18A 0.9500 . ?
 C18A C19A 1.3900 . ?
 C19A H19A 0.9500 . ?
 C19A C20A 1.3900 . ?
 C20A H20A 0.9500 . ?
 C20A C21A 1.3900 . ?
 C21A H21A 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C22 O6 C5 116.73(12) . . ?
 C4 O7 C15 116.75(13) . . ?
 C9 O9 C7 93.08(11) . . ?
 C9 O10 C10 114.99(13) . . ?
 C30 O12 C31 117.12(12) . . ?
 O1 N1 C25 117.39(13) . . ?
 O2 N1 O1 124.61(14) . . ?
 O2 N1 C25 118.00(14) . . ?
 O3 N2 O4 124.31(14) . . ?
 O3 N2 C27 118.33(14) . . ?
 O4 N2 C27 117.35(14) . . ?
 C2 C1 H1 180.0 . . ?
 C1 C2 C3 179.3(2) . . ?
 C2 C3 C4 105.53(12) . . ?
 C2 C3 C5 105.18(13) . . ?
 C2 C3 C8 108.92(12) . . ?
 C4 C3 C5 114.21(13) . . ?
 C4 C3 C8 115.82(13) . . ?
 C5 C3 C8 106.59(12) . . ?
 O7 C4 C3 109.63(13) . . ?
 O8 C4 O7 125.24(14) . . ?
 O8 C4 C3 124.97(14) . . ?
 O6 C5 C3 109.61(12) . . ?
 O6 C5 H5 110.9 . . ?
 O6 C5 C6 110.35(12) . . ?
 C3 C5 H5 110.9 . . ?
 C6 C5 C3 103.95(12) . . ?
 C6 C5 H5 110.9 . . ?
 C5 C6 H6A 110.4 . . ?
 C5 C6 H6B 110.4 . . ?
 C5 C6 C7 106.65(13) . . ?
 H6A C6 H6B 108.6 . . ?
 C7 C6 H6A 110.4 . . ?
 C7 C6 H6B 110.4 . . ?
 O9 C7 C6 108.12(12) . . ?
 O9 C7 C8 89.31(11) . . ?
 O9 C7 C11 111.02(12) . . ?
 C6 C7 C8 107.54(12) . . ?
 C6 C7 C11 113.87(13) . . ?
 C11 C7 C8 123.72(13) . . ?
 C3 C8 C7 103.64(12) . . ?
 C9 C8 C3 116.00(12) . . ?
 C9 C8 C7 84.32(11) . . ?
 C29 C8 C3 114.07(12) . . ?
 C29 C8 C7 120.36(13) . . ?
 C29 C8 C9 114.94(13) . . ?
 O9 C9 C8 92.09(11) . . ?
 O9 C9 H9 111.1 . . ?
 O10 C9 O9 110.88(12) . . ?
 O10 C9 C8 119.20(13) . . ?
 O10 C9 H9 111.1 . . ?
 C8 C9 H9 111.1 . . ?
 O10 C10 H10A 109.5 . . ?
 O10 C10 H10B 109.5 . . ?
 O10 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C12 C11 C7 108.32(13) . . ?
 C12 C11 C13 108.90(13) . . ?
 C13 C11 C7 110.44(13) . . ?
 C14 C11 C7 112.05(13) . . ?
 C14 C11 C12 106.84(13) . . ?
 C14 C11 C13 110.17(14) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C11 C14 H14A 109.5 . . ?
 C11 C14 H14B 109.5 . . ?
 C11 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 O7 C15 H15A 109.1 . . ?
 O7 C15 H15B 109.1 . . ?
 O7 C15 H15C 110.4 . . ?
 O7 C15 H15D 110.4 . . ?
 O7 C15 C16 112.40(14) . . ?
 O7 C15 C16A 106.9(5) . . ?
 H15A C15 H15B 107.9 . . ?
 H15C C15 H15D 108.6 . . ?
 C16 C15 H15A 109.1 . . ?
 C16 C15 H15B 109.1 . . ?
 C16A C15 H15C 110.4 . . ?
 C16A C15 H15D 110.4 . . ?
 C17 C16 C15 120.65(18) . . ?
 C17 C16 C21 118.75(19) . . ?
 C21 C16 C15 120.58(18) . . ?
 C16 C17 H17 119.7 . . ?
 C16 C17 C18 120.7(2) . . ?
 C18 C17 H17 119.7 . . ?
 C17 C18 H18 119.8 . . ?
 C19 C18 C17 120.5(2) . . ?
 C19 C18 H18 119.8 . . ?
 C18 C19 H19 120.3 . . ?
 C18 C19 C20 119.5(2) . . ?
 C20 C19 H19 120.3 . . ?
 C19 C20 H20 119.9 . . ?
 C19 C20 C21 120.1(2) . . ?
 C21 C20 H20 119.9 . . ?
 C16 C21 H21 119.7 . . ?
 C20 C21 C16 120.5(2) . . ?
 C20 C21 H21 119.7 . . ?
 O5 C22 O6 125.90(15) . . ?
 O5 C22 C23 123.22(14) . . ?
 O6 C22 C23 110.87(13) . . ?
 C24 C23 C22 122.42(14) . . ?
 C28 C23 C22 117.05(14) . . ?
 C28 C23 C24 120.52(15) . . ?
 C23 C24 H24 121.0 . . ?
 C25 C24 C23 117.95(15) . . ?
 C25 C24 H24 121.0 . . ?
 C24 C25 N1 119.03(14) . . ?
 C26 C25 N1 117.55(14) . . ?
 C26 C25 C24 123.41(15) . . ?
 C25 C26 H26 121.9 . . ?
 C25 C26 C27 116.28(15) . . ?
 C27 C26 H26 121.9 . . ?
 C26 C27 N2 118.77(14) . . ?
 C28 C27 N2 117.92(14) . . ?
 C28 C27 C26 123.29(15) . . ?
 C23 C28 H28 120.8 . . ?
 C27 C28 C23 118.50(15) . . ?
 C27 C28 H28 120.8 . . ?
 C8 C29 H29A 108.3 . . ?
 C8 C29 H29B 108.3 . . ?
 H29A C29 H29B 107.4 . . ?
 C30 C29 C8 116.15(13) . . ?
 C30 C29 H29A 108.3 . . ?
 C30 C29 H29B 108.3 . . ?
 O11 C30 O12 123.62(15) . . ?
 O11 C30 C29 124.53(15) . . ?
 O12 C30 C29 111.71(13) . . ?
 O12 C31 H31A 109.5 . . ?
 O12 C31 H31B 109.5 . . ?
 O12 C31 C32 110.74(13) . . ?
 H31A C31 H31B 108.1 . . ?
 C32 C31 H31A 109.5 . . ?
 C32 C31 H31B 109.5 . . ?
 C33 C32 C31 122.72(15) . . ?
 C33 C32 C37 119.08(16) . . ?
 C37 C32 C31 118.09(15) . . ?
 C32 C33 H33 120.0 . . ?
 C34 C33 C32 120.08(17) . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 H34 119.6 . . ?
 C35 C34 C33 120.78(18) . . ?
 C35 C34 H34 119.6 . . ?
 C34 C35 H35 120.3 . . ?
 C34 C35 C36 119.46(18) . . ?
 C36 C35 H35 120.3 . . ?
 C35 C36 H36 120.0 . . ?
 C35 C36 C37 120.10(18) . . ?
 C37 C36 H36 120.0 . . ?
 C32 C37 H37 119.8 . . ?
 C36 C37 C32 120.45(17) . . ?
 C36 C37 H37 119.8 . . ?
 C17A C16A C15 128.4(7) . . ?
 C17A C16A C21A 120.0 . . ?
 C21A C16A C15 111.4(7) . . ?
 C16A C17A H17A 120.0 . . ?
 C18A C17A C16A 120.0 . . ?
 C18A C17A H17A 120.0 . . ?
 C17A C18A H18A 120.0 . . ?
 C17A C18A C19A 120.0 . . ?
 C19A C18A H18A 120.0 . . ?
 C18A C19A H19A 120.0 . . ?
 C18A C19A C20A 120.0 . . ?
 C20A C19A H19A 120.0 . . ?
 C19A C20A H20A 120.0 . . ?
 C19A C20A C21A 120.0 . . ?
 C21A C20A H20A 120.0 . . ?
 C16A C21A H21A 120.0 . . ?
 C20A C21A C16A 120.0 . . ?
 C20A C21A H21A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
